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Thermal transport in bulk ternary III-V arsenide (III-As) semiconductoralloys was investigated using equilibrium molecular dynamics with optimizedAlbe-Tersoff empirical interatomic potentials. Existing potentials for binaryAlAs, GaAs, and InAs were optimized to obtain accurate phonon dispersions andtemperature-dependent thermal conductivity. Calculations of thermal transportin ternary III-Vs commonly employ the virtual-crystal approximation (VCA),where the structure is assumed to be a random alloy and all group-III atoms(cations) are treated as if they have an effective weighted-average mass. Here,we showed that is critical to treat atomic masses explicitly, and that thethermal conductivity obtained with explicit atomic masses differs considerablyfrom the value obtained with the average VCA cation mass. The larger thedifference between the cation masses, the poorer the VCA prediction for thermalconductivity. The random-alloy assumption in the VCA is also challenged,because X-ray diffraction and transmission electron microscopy show order inInGaAs, InAlAs, and GaAlAs epi-layers. We calculated thermal conductivity forthree common types of order [CuPt-B, CuAu-I, and triple-period-A (TPA)] andshowed that the experimental results for In$_{0.53}$Ga$_{0.47}$As andIn$_{0.52}$Al$_{0.48}$As, which are lattice matched to the InP substrate, canbe reproduced in molecular dynamics simulation with 2% and 8% of randomdisorder, respectively. Based on our results, thermal transport in ternaryIII-As alloys appears to be governed by the competition between mass-differencescattering, which is much more pronounced than the VCA suggests, and thelong-range order that these alloys support.

Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order